(5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone

C13H12BrNO2 — CID 2985531

IUPAC(5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCCC1
InChIInChI=1S/C13H12BrNO2/c14-10-3-4-11-9(7-10)8-12(17-11)13(16)15-5-1-2-6-15/h3-4,7-8H,1-2,5-6H2
InChIKeyBEUHDMGZDANHCS-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.43
Rot. Bonds1

About (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone

(5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 2985531) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID2985531
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CCCC1
InChIInChI=1S/C13H12BrNO2/c14-10-3-4-11-9(7-10)8-12(17-11)13(16)15-5-1-2-6-15/h3-4,7-8H,1-2,5-6H2
InChIKeyBEUHDMGZDANHCS-UHFFFAOYSA-N
XLogP3.43
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone (CID 2985531) is (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone is O=C(c1cc2cc(Br)ccc2o1)N1CCCC1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is BEUHDMGZDANHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-10-3-4-11-9(7-10)8-12(17-11)13(16)15-5-1-2-6-15/h3-4,7-8H,1-2,5-6H2.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
(5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 294.15 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2985531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).